(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3,4-dimethoxyphenyl)methanimine

C18H17ClN4O2S — CID 7574946

IUPAC(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3,4-dimethoxyphenyl)methanimine
SMILESCOc1ccc(/C=N\n2cnnc2SCc2ccccc2Cl)cc1OC
InChIInChI=1S/C18H17ClN4O2S/c1-24-16-8-7-13(9-17(16)25-2)10-21-23-12-20-22-18(23)26-11-14-5-3-4-6-15(14)19/h3-10,12H,11H2,1-2H3/b21-10-
InChIKeyDUURMCFNBHTFNR-FBHDLOMBSA-N
MW388.88 g/mol
LogP4.12
Rot. Bonds7

About (Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3,4-dimethoxyphenyl)methanimine

(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3,4-dimethoxyphenyl)methanimine (PubChem CID 7574946) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is (Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3,4-dimethoxyphenyl)methanimine.

Molecular Properties

Compound Name(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3,4-dimethoxyphenyl)methanimine
PubChem CID7574946
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3,4-dimethoxyphenyl)methanimine
SMILESCOc1ccc(/C=N\n2cnnc2SCc2ccccc2Cl)cc1OC
InChIInChI=1S/C18H17ClN4O2S/c1-24-16-8-7-13(9-17(16)25-2)10-21-23-12-20-22-18(23)26-11-14-5-3-4-6-15(14)19/h3-10,12H,11H2,1-2H3/b21-10-
InChIKeyDUURMCFNBHTFNR-FBHDLOMBSA-N
XLogP4.12
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine
CID 7574931
(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine
CID 7574933
(E)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanimine
CID 20998082
1-(3,4-dimethoxyphenyl)-N-(3-ethylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 873436
(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-methoxy-4-propan-2-yloxyphenyl)methanimine
CID 7728706
4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenol
CID 136801945
(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-nitrophenyl)methanimine
CID 7574918
(E)-1-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 20998486
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-methoxy-3-(2-methylpropoxy)phenyl]methanimine
CID 43024405
4-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]benzene-1,3-diol
CID 135552080
2,4-dibromo-6-[(E)-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 135667245
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-ethoxy-4-phenylmethoxyphenyl)methanimine
CID 22693936

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3,4-dimethoxyphenyl)methanimine?
The IUPAC name of (Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3,4-dimethoxyphenyl)methanimine (CID 7574946) is (Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3,4-dimethoxyphenyl)methanimine.
What is the SMILES notation for (Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3,4-dimethoxyphenyl)methanimine?
The canonical SMILES for (Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3,4-dimethoxyphenyl)methanimine is COc1ccc(/C=N\n2cnnc2SCc2ccccc2Cl)cc1OC.
What is the InChIKey of (Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3,4-dimethoxyphenyl)methanimine?
The InChIKey is DUURMCFNBHTFNR-FBHDLOMBSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-24-16-8-7-13(9-17(16)25-2)10-21-23-12-20-22-18(23)26-11-14-5-3-4-6-15(14)19/h3-10,12H,11H2,1-2H3/b21-10-.
What are the key properties of (Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3,4-dimethoxyphenyl)methanimine?
(Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3,4-dimethoxyphenyl)methanimine has a molecular weight of 388.88 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3,4-dimethoxyphenyl)methanimine is sourced from PubChem (CID 7574946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).